Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas

被引：31
|
作者：
Nekovee, M
Foulkes, WMC
Needs, RJ
机构：
[1] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2BZ, England
[2] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England
来源：
PHYSICAL REVIEW LETTERS | 2001年 / 87卷 / 03期
关键词：
D O I：
10.1103/PhysRevLett.87.036401
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E-xc of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to e(xc) contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.
引用
收藏
页码：36401 / 1
页数：4
相关论文
共 50 条
  • [1] Quantum Monte Carlo investigations of density functional theory of the strongly inhomogeneous electron gas
    Nekovee, M
    Foulkes, WMC
    Needs, RJ
    PHYSICAL REVIEW B, 2003, 68 (23)
  • [2] Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional
    Rushton, PP
    Tozer, DJ
    Clark, SJ
    PHYSICAL REVIEW B, 2002, 65 (19): : 1 - 4
  • [3] EXCHANGE ENERGY OF A STRONGLY INHOMOGENEOUS ELECTRON-GAS
    ELMAMOUN, E
    ROPKE, G
    PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 82 (02): : 617 - 625
  • [4] Quantum Monte Carlo investigation of exchange and correlation in silicon
    Hood, RQ
    Chou, MY
    Williamson, AJ
    Rajagopal, G
    Needs, RJ
    Foulkes, WMC
    PHYSICAL REVIEW LETTERS, 1997, 78 (17) : 3350 - 3353
  • [5] Quantum Monte Carlo methods for strongly correlated electron systems
    Zhang, SW
    THEORETICAL METHODS FOR STRONGLY CORRELATED ELECTRONS, 2004, : 39 - 74
  • [6] Quantum Monte Carlo Studies of Strongly Correlated Electron Systems
    Lang, Thomas C.
    Bercx, Martin
    Luitz, David
    Li, Gang
    Assaad, Fakher F.
    Hanke, Werner
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING, GARCHING/MUNICH 2009: TRANSACTIONS OF THE FOURTH JOINT HLRB AND KONWIHR REVIEW AND RESULTS WORKSHOP, 2010, : 503 - 516
  • [7] Quantum Monte Carlo Studies of Strongly Correlated Electron Systems
    Hochkeppel, S.
    Lang, T. C.
    Bruenger, C.
    Assaad, F. F.
    Hanke, W.
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING, GARCH/MUNICH 2007, 2009, : 669 - +
  • [8] NONLOCAL EXCHANGE-CORRELATION POTENTIAL FOR INHOMOGENEOUS ELECTRON-GAS AND QUANTUM FLUIDS
    CHIHARA, J
    PROGRESS OF THEORETICAL PHYSICS, 1978, 59 (04): : 1085 - 1100
  • [9] Quantum Monte Carlo Study of a Positron in an Electron Gas
    Drummond, N. D.
    Rios, P. Lopez
    Needs, R. J.
    Pickard, C. J.
    PHYSICAL REVIEW LETTERS, 2011, 107 (20)
  • [10] Exchange and correlation in the Si atom: A quantum Monte Carlo study
    Puzder, A., 2001, American Institute of Physics Inc. (64):
12345